logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC00408071

 MMsINC code: MMs02677714
Type: Ionized
Formula: C12H15O4-
SMILES:   O(C(C(=O)[O-])C)c1cc(C)c(O)c(C)c1C
InChI:   InChI=1/C12H16O4/c1-6-5-10(16-9(4)12(14)15)7(2)8(3)11(6)13/h5,9,13H,1-4H3,(H,14,15)/p-1/t9-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=59.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.248 g/mol  logS: -2.13822  SlogP: 0.83466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936196  Sterimol/B1: 2.28986  Sterimol/B2: 2.59206  Sterimol/B3: 4.24953
  Sterimol/B4: 7.39047  Sterimol/L: 11.5687 
 
 Surface and Volume Properties
  Accessible surface: 430.204  Positive charged surface: 251.925  Negative charged surface: 178.279  Volume: 216.875
  Hydrophobic surface: 304.751  Hydrophilic surface: 125.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02677713
PUBCHEM-ZINC00408071